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Dy2Tm3ZrN6

Alexandria ALEX

Alex-ID: agm033457700 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Tm3ZrN6
Alex-ID
agm033457700
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.14
ų
Cell a
7.5832
Å
Cell b
7.5832
Å
Cell c
6.8054
Å
α angle
77.11
°
β angle
77.11
°
γ angle
25.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Tm3ZrN6
Dy
2.00 · 16.7%
Tm
3.00 · 25.0%
Zr
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-1.9658
eV/atom
Corrected total energy
-102.4748
eV
Raw total energy
-102.4748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Dy5ZrN6 Tm5ZrN6

Computed at

2024-08-25 00:05:30.540516

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033457700).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm033457700
data_agm033457700
_cell_length_a     7.58323
_cell_length_b     7.58323
_cell_length_c     6.80543
_cell_angle_alpha  77.10712
_cell_angle_beta   77.10712
_cell_angle_gamma  25.85539
_cell_volume       166.13523
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Dy1 Dy 0.16600 0.16600 0.16733 1.00000
  Dy2 Dy 0.83400 0.83400 0.83267 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.16563 0.16563 0.66641 1.00000
  Tm3 Tm 0.83437 0.83437 0.33359 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  N1 N 0.66098 0.66098 0.42309 1.00000
  N2 N 0.33523 0.33523 0.08687 1.00000
  N3 N 0.33902 0.33902 0.57691 1.00000
  N4 N 0.00139 0.00139 0.73868 1.00000
  N5 N 0.99861 0.99861 0.26132 1.00000
  N6 N 0.66477 0.66477 0.91313 1.00000
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